methyl (E)-4,4-difluoro-3-methylpent-2-enoate

C7H10F2O2 — CID 126732531

IUPACmethyl (E)-4,4-difluoro-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)(F)F
InChIInChI=1S/C7H10F2O2/c1-5(7(2,8)9)4-6(10)11-3/h4H,1-3H3/b5-4+
InChIKeyNJPGVPMYURRJSY-SNAWJCMRSA-N
MW164.15 g/mol
LogP1.76
Rot. Bonds2

About methyl (E)-4,4-difluoro-3-methylpent-2-enoate

methyl (E)-4,4-difluoro-3-methylpent-2-enoate (PubChem CID 126732531) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is methyl (E)-4,4-difluoro-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-difluoro-3-methylpent-2-enoate
PubChem CID126732531
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Namemethyl (E)-4,4-difluoro-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)(F)F
InChIInChI=1S/C7H10F2O2/c1-5(7(2,8)9)4-6(10)11-3/h4H,1-3H3/b5-4+
InChIKeyNJPGVPMYURRJSY-SNAWJCMRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1,1-difluoroethyl)but-2-enedioate
CID 123798903
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-(tert-butylcarbamoylamino)but-2-enoate
CID 20839014
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-3-methyl-5-phenylpent-2-enoate
CID 52921122
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-difluoro-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-4,4-difluoro-3-methylpent-2-enoate (CID 126732531) is methyl (E)-4,4-difluoro-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-difluoro-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4,4-difluoro-3-methylpent-2-enoate is COC(=O)/C=C(\C)C(C)(F)F.
What is the InChIKey of methyl (E)-4,4-difluoro-3-methylpent-2-enoate?
The InChIKey is NJPGVPMYURRJSY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-5(7(2,8)9)4-6(10)11-3/h4H,1-3H3/b5-4+.
What are the key properties of methyl (E)-4,4-difluoro-3-methylpent-2-enoate?
methyl (E)-4,4-difluoro-3-methylpent-2-enoate has a molecular weight of 164.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-difluoro-3-methylpent-2-enoate is sourced from PubChem (CID 126732531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).